CID 97978

Ethyl 2-nitropropionate

Structural Information

Molecular Formula
C5H9NO4
SMILES
CCOC(=O)C(C)[N+](=O)[O-]
InChI
InChI=1S/C5H9NO4/c1-3-10-5(7)4(2)6(8)9/h4H,3H2,1-2H3
InChIKey
ZXBGJDZWJJFFQY-UHFFFAOYSA-N
Compound name
ethyl 2-nitropropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

75
Patents

147.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06044 128.0
[M+Na]+ 170.04238 134.9
[M-H]- 146.04588 128.7
[M+NH4]+ 165.08698 148.6
[M+K]+ 186.01632 132.3
[M+H-H2O]+ 130.05042 128.2
[M+HCOO]- 192.05136 152.3
[M+CH3COO]- 206.06701 169.1
[M+Na-2H]- 168.02783 134.0
[M]+ 147.05261 128.7
[M]- 147.05371 128.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe